methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

C24H32N4O3 — CID 118086496

IUPACmethyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnc(C4CCNCC4)[nH]3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-15-6-7-19-21(28(15)24(29)30-2)9-8-18(22(19)31-17-4-3-5-17)20-14-26-23(27-20)16-10-12-25-13-11-16/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyZDGAPQWSCPZGLE-HNNXBMFYSA-N
MW424.55 g/mol
LogP4.38
Rot. Bonds4

About methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118086496) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118086496
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Namemethyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnc(C4CCNCC4)[nH]3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C24H32N4O3/c1-15-6-7-19-21(28(15)24(29)30-2)9-8-18(22(19)31-17-4-3-5-17)20-14-26-23(27-20)16-10-12-25-13-11-16/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H,26,27)/t15-/m0/s1
InChIKeyZDGAPQWSCPZGLE-HNNXBMFYSA-N
XLogP4.38
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118086496) is methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnc(C4CCNCC4)[nH]3)c(OC3CCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is ZDGAPQWSCPZGLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-15-6-7-19-21(28(15)24(29)30-2)9-8-18(22(19)31-17-4-3-5-17)20-14-26-23(27-20)16-10-12-25-13-11-16/h8-9,14-17,25H,3-7,10-13H2,1-2H3,(H,26,27)/t15-/m0/s1.
What are the key properties of methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 424.55 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclobutyloxy-2-methyl-6-(2-piperidin-4-yl-1H-imidazol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118086496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).